Endo_TS1_G16_PCM_DCM_def2qzvpp_v_01_reactant_bis(nitro) + dispersion, G =-1232.880017
DOI: 10.14469/hpc/13334 Metadata
Created: 2023-10-07 07:20
Last modified: 2024-08-08 08:27
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Endo_TS1_G16_PCM_DCM_def2tzvpp_dinitro.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Endo_TS1_G16_PCM_DCM_def2tzvpp_dinitro.log | 813KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 67MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 117MB | chemical/x-rawbinaryarray | Raw Binary Array File |
| endo-NO2-QZ-13-210.txt | 1KB | text/plain | Kinisot outputs |
| endo-NO2-QZ-14-210.txt | 1KB | text/plain | Kinisot outputs |
| endo-NO2-QZ-14-226.txt | 1KB | text/plain | Kinisot outputs |
| endo-NO2-QZ-13-226.txt | 1KB | text/plain | Kinisot outputs |
| endo-NO2-QZ-13-250.txt | 1KB | text/plain | Kinisot outputs |
| endo-NO2-QZ-14-250.txt | 1KB | text/plain | Kinisot outputs |
| endo-NO2-QZ-13-195.txt | 1KB | text/plain | Kinisot outputs |
| endo-NO2-QZ-14-195.txt | 1KB | text/plain | Kinisot outputs |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13327 | Mechanism of the Swern oxidation: Kinetic isotope effects for novel substituents |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/13335 | Transition state |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1232.880017 |
| inchi | InChI=1S/C9H10N2O5S/c1-17(9(10(12)13)11(14)15)16-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| inchikey | JWWZSEWQFYRULA-UHFFFAOYSA-N |
| KIE | 1H/2H |